benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate

C16H20N2O4 — CID 132991970

IUPACbenzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
SMILESO=C1CC(CCCCNC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C16H20N2O4/c19-14-10-13(15(20)18-14)8-4-5-9-17-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,21)(H,18,19,20)
InChIKeyPKFQHCRXMGBHNX-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.75
Rot. Bonds7

About benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate

benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate (PubChem CID 132991970) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
PubChem CID132991970
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namebenzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
SMILESO=C1CC(CCCCNC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C16H20N2O4/c19-14-10-13(15(20)18-14)8-4-5-9-17-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,21)(H,18,19,20)
InChIKeyPKFQHCRXMGBHNX-UHFFFAOYSA-N
XLogP1.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate?
The IUPAC name of benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate (CID 132991970) is benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate is O=C1CC(CCCCNC(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate?
The InChIKey is PKFQHCRXMGBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14-10-13(15(20)18-14)8-4-5-9-17-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,21)(H,18,19,20).
What are the key properties of benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate?
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate has a molecular weight of 304.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate is sourced from PubChem (CID 132991970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).